carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine

C18H30BNO4 — CID 159707909

IUPACcarbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCNC4)O[C@]3(C)[C@@H]1C2.O=C=O
InChIInChI=1S/C17H30BNO2.CO2/c1-16(2)13-9-14(16)17(3)15(10-13)20-18(21-17)7-4-5-12-6-8-19-11-12;2-1-3/h12-15,19H,4-11H2,1-3H3;/t12-,13-,14-,15+,17-;/m1./s1
InChIKeyMYLLNVRBSLHTAW-WTDSURRFSA-N
MW335.25 g/mol
LogP2.52
Rot. Bonds4

About carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine

carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine (PubChem CID 159707909) has the molecular formula C18H30BNO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine.

Molecular Properties

Compound Namecarbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
PubChem CID159707909
Molecular FormulaC18H30BNO4
Molecular Weight335.25 g/mol
Exact Mass335.23
IUPAC Namecarbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCNC4)O[C@]3(C)[C@@H]1C2.O=C=O
InChIInChI=1S/C17H30BNO2.CO2/c1-16(2)13-9-14(16)17(3)15(10-13)20-18(21-17)7-4-5-12-6-8-19-11-12;2-1-3/h12-15,19H,4-11H2,1-3H3;/t12-,13-,14-,15+,17-;/m1./s1
InChIKeyMYLLNVRBSLHTAW-WTDSURRFSA-N
XLogP2.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine with MolForge

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Related Compounds

(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(2S,3R)-3-methyl-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793077
tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate
CID 159928318
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
CID 134903476
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90046254
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
CID 155627323
(1S,2S,3aR,5S,6aR)-2-acetamido-N-tert-butyl-5-(methylamino)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
CID 162445597
trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
CID 153039371

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine?
The IUPAC name of carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine (CID 159707909) is carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine.
What is the SMILES notation for carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine?
The canonical SMILES for carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine is CC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCNC4)O[C@]3(C)[C@@H]1C2.O=C=O.
What is the InChIKey of carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine?
The InChIKey is MYLLNVRBSLHTAW-WTDSURRFSA-N. The full InChI is InChI=1S/C17H30BNO2.CO2/c1-16(2)13-9-14(16)17(3)15(10-13)20-18(21-17)7-4-5-12-6-8-19-11-12;2-1-3/h12-15,19H,4-11H2,1-3H3;/t12-,13-,14-,15+,17-;/m1./s1.
What are the key properties of carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine?
carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine has a molecular weight of 335.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine is sourced from PubChem (CID 159707909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).